RELATIVISTIC COUPLED-CLUSTER CALCULATIONS FOR OPEN-SHELL ATOMS

被引：44

作者：

ILYABAEV, E

KALDOR, U

机构：

[1] School of Chemistry, Tel Aviv University

来源：

PHYSICAL REVIEW A | 1993年 / 47卷 / 01期

关键词：

D O I：

10.1103/PhysRevA.47.137

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Ground- and excited-state energies are calculated by the relativistic coupled-cluster open-shell Fock-space method for Li, C, O, F, and Na and their ions. The coupled-cluster approximation including single and double excitations in a self-consistent manner, is implemented. The no-pair Dirac-Coulomb Hamiltonian is taken as the starting point. Mean-length basis sets of balanced Gaussian spinors are used to span the atomic orbitals.

引用

页码：137 / 142

页数：6

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